Theoretical model for the polarization molecular and Hückel treatment of phosphocyclopentadiene in an external electric field: Hirschfeld study

DOI10.1007/s10910-013-0182-3zbMath1312.92045OpenAlexW2004738811MaRDI QIDQ364651

Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes

Publication date: 9 September 2013

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-013-0182-3

zbMATH Keywords

quantum similarityHückel methodmolecular polarizabilityTGSA

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (4)

A possible way to quantify the \textit{philicity} using molecular quantum similarity and chemical reactivity indices ⋮ Graph derivative indices interpretation from the quantum mechanics perspective ⋮ Quantifying the distortion by spin-orbit and spin-spin coupling in molecular clusters using molecular quantum similarity ⋮ Molecular quantum similarity studies and molecular properties of the Tungsten intermediates \([\hbox{W}_6 \hbox{I}_{14}^{2-}\) clusters]

Uses Software

• GAUSSIAN

Cites Work

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• Primary electromagnetic field in the sea induced by a moving line of electric dipoles
• Polarization of two identical atoms in an electric field
• A mathematical discussion on density and shape functions, vector semispaces and related questions
• Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)

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